2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid

C9H13F3O5S — CID 79419082

IUPAC2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid
SMILESO=C(O)C(CC(O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)7(13)3-6(8(14)15)5-1-2-18(16,17)4-5/h5-7,13H,1-4H2,(H,14,15)
InChIKeyGTSQFTUVLBUWLC-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.44
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid (PubChem CID 79419082) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid
PubChem CID79419082
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid
SMILESO=C(O)C(CC(O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)7(13)3-6(8(14)15)5-1-2-18(16,17)4-5/h5-7,13H,1-4H2,(H,14,15)
InChIKeyGTSQFTUVLBUWLC-UHFFFAOYSA-N
XLogP0.44
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid (CID 79419082) is 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid is O=C(O)C(CC(O)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid?
The InChIKey is GTSQFTUVLBUWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c10-9(11,12)7(13)3-6(8(14)15)5-1-2-18(16,17)4-5/h5-7,13H,1-4H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid has a molecular weight of 290.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid is sourced from PubChem (CID 79419082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).